octa-5,6-dien-1-yne

C8H10 — CID 57058886

IUPACocta-5,6-dien-1-yne
SMILESC#CCCC=C=CC
InChIInChI=1S/C8H10/c1-3-5-7-8-6-4-2/h1,4,8H,5,7H2,2H3
InChIKeyLUOPXHVGXMUMDX-UHFFFAOYSA-N
MW106.17 g/mol
LogP2.13
Rot. Bonds2

About octa-5,6-dien-1-yne

octa-5,6-dien-1-yne (PubChem CID 57058886) has the molecular formula C8H10 and a molecular weight of 106.17 g/mol. Its IUPAC name is octa-5,6-dien-1-yne.

Molecular Properties

Compound Nameocta-5,6-dien-1-yne
PubChem CID57058886
Molecular FormulaC8H10
Molecular Weight106.17 g/mol
Exact Mass106.08
IUPAC Nameocta-5,6-dien-1-yne
SMILESC#CCCC=C=CC
InChIInChI=1S/C8H10/c1-3-5-7-8-6-4-2/h1,4,8H,5,7H2,2H3
InChIKeyLUOPXHVGXMUMDX-UHFFFAOYSA-N
XLogP2.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500106.17
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of octa-5,6-dien-1-yne?
The IUPAC name of octa-5,6-dien-1-yne (CID 57058886) is octa-5,6-dien-1-yne.
What is the SMILES notation for octa-5,6-dien-1-yne?
The canonical SMILES for octa-5,6-dien-1-yne is C#CCCC=C=CC.
What is the InChIKey of octa-5,6-dien-1-yne?
The InChIKey is LUOPXHVGXMUMDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10/c1-3-5-7-8-6-4-2/h1,4,8H,5,7H2,2H3.
What are the key properties of octa-5,6-dien-1-yne?
octa-5,6-dien-1-yne has a molecular weight of 106.17 g/mol, XLogP of 2.13, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for octa-5,6-dien-1-yne is sourced from PubChem (CID 57058886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).